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    CAS 143782-23-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 143782-23-4, 4-cyano-3-(trifluoromethyl)phenyl isothiocyanate, Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-, Enzalutamide impurity 2, 4-cyano-3-(trifluoromethyl)phenylisothiocyanate, Mfcd09800709
    Molecular Formula
    C9H3F3N2S
    Molecular Weight
    228.20  g/mol
    InChI Key
    TYXKOMAQTWRDCR-UHFFFAOYSA-N
    FDA UNII
    HP6388MX6K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-isothiocyanato-2-(trifluoromethyl)benzonitrile
    2.1.2 InChI
    InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
    2.1.3 InChI Key
    TYXKOMAQTWRDCR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    HP6388MX6K
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 143782-23-4

    2. 4-cyano-3-(trifluoromethyl)phenyl Isothiocyanate

    3. Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-

    4. Enzalutamide Impurity 2

    5. 4-cyano-3-(trifluoromethyl)phenylisothiocyanate

    6. Mfcd09800709

    7. Hp6388mx6k

    8. 4-cyano-3-trifluoromethylphenylisothiocyanate

    9. 4-isothiocyanato-2-trifluoromethylbenzonitrile

    10. Enzalutamide Its-1

    11. Ec 700-928-2

    12. Unii-hp6388mx6k

    13. Schembl189787

    14. Dtxsid80932097

    15. Amy36836

    16. Cs-m0346

    17. Zinc31829459

    18. Akos014821555

    19. Ac-31313

    20. As-10208

    21. Da-39262

    22. Sy039781

    23. I0987

    24. 4-isothiocyanato-2-trifluoromethyl Benzonitrile

    25. 4-isothiocyanato-2-trifluoromethyl-benzonitrile

    26. 2-(trifluoromethyl)-4-isothiocyanatobenzonitrile

    27. 3-(trifluoromethyl)-4-cyanophenyl Isothiocyanate

    28. 4-isothiocyanato 2-(triflouromethyl)-benzonitrile

    29. A850064

    30. Isothiocyanic Acid 4-cyano-3-(trifluoromethyl)phenyl Ester

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 228.20 g/mol
    Molecular Formula C9H3F3N2S
    XLogP33.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass227.99690376 g/mol
    Monoisotopic Mass227.99690376 g/mol
    Topological Polar Surface Area68.2 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity324
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1